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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1673 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-03-26 15:39:39 +00:00
parent b47b24d16e
commit 3067850296
1 changed files with 25 additions and 2 deletions
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27
tools/restart2data.cpp
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@ -119,6 +119,8 @@ class Data {
double *bond_harmonic_k,*bond_harmonic_r0;
double *bond_morse_d0,*bond_morse_alpha,*bond_morse_r0;
double *bond_nonlinear_epsilon,*bond_nonlinear_r0,*bond_nonlinear_lamda;
double *bond_quartic_k,*bond_quartic_b1,*bond_quartic_b2;
double *bond_quartic_rc,*bond_quartic_u0;
double *angle_charmm_k,*angle_charmm_theta0;
double *angle_charmm_k_ub,*angle_charmm_r_ub;
@ -1949,6 +1951,19 @@ void bond(FILE *fp, Data &data)
fread(&data.bond_nonlinear_r0[1],sizeof(double),data.nbondtypes,fp);
fread(&data.bond_nonlinear_lamda[1],sizeof(double),data.nbondtypes,fp);
} else if (strcmp(data.bond_style,"quartic") == 0) {
data.bond_quartic_k = new double[data.nbondtypes+1];
data.bond_quartic_b1 = new double[data.nbondtypes+1];
data.bond_quartic_b2 = new double[data.nbondtypes+1];
data.bond_quartic_rc = new double[data.nbondtypes+1];
data.bond_quartic_u0 = new double[data.nbondtypes+1];
fread(&data.bond_quartic_k[1],sizeof(double),data.nbondtypes,fp);
fread(&data.bond_quartic_b1[1],sizeof(double),data.nbondtypes,fp);
fread(&data.bond_quartic_b2[1],sizeof(double),data.nbondtypes,fp);
fread(&data.bond_quartic_rc[1],sizeof(double),data.nbondtypes,fp);
fread(&data.bond_quartic_u0[1],sizeof(double),data.nbondtypes,fp);
} else if (strcmp(data.bond_style,"hybrid") == 0) {
int nstyles = read_int(fp);
@ -2600,6 +2615,12 @@ void Data::write(FILE *fp, FILE *fp2)
fprintf(fp,"%d %g %g %g\n",i,
bond_nonlinear_epsilon[i],bond_nonlinear_r0[i],
bond_nonlinear_lamda[i]);
} else if (strcmp(bond_style,"quartic") == 0) {
for (int i = 1; i <= nbondtypes; i++)
fprintf(fp,"%d %g %g %g %g %g\n",i,
bond_quartic_k[i],bond_quartic_b1[i],bond_quartic_b2[i],
bond_quartic_rc[i],bond_quartic_u0[i]);
}
}
@ -2656,7 +2677,8 @@ void Data::write(FILE *fp, FILE *fp2)
for (int i = 1; i <= nangletypes; i++)
fprintf(fp,"%d %g\n",i,angle_cosine_k[i]);
} else if (strcmp(angle_style,"cosine/squared") == 0) {
} else if ((strcmp(angle_style,"cosine/squared") == 0) ||
(strcmp(angle_style,"cosine/delta") == 0)) {
for (int i = 1; i <= nangletypes; i++)
fprintf(fp,"%d %g %g\n",i,
angle_cosine_squared_k[i],
@ -2682,7 +2704,8 @@ void Data::write(FILE *fp, FILE *fp2)
if (angle_style && fp2) {
double PI = 3.1415926; // convert back to degrees
if (strcmp(angle_style,"cosine/squared") == 0) {
if ((strcmp(angle_style,"cosine/squared") == 0) ||
(strcmp(angle_style,"cosine/delta") == 0)) {
for (int i = 1; i <= nangletypes; i++)
fprintf(fp2,"angle_coeffs %d %g %g\n",i,
angle_cosine_squared_k[i],